Corporate Banner
Satellite Banner
Proteomics
Scientific Community
 
Become a Member | Sign in
Home>Videos>This Video
  Videos

Return

Library Design for Tackling Protein-protein Interactions: The 2P2I Approacha
SELECTBIO

In the last decade, the inhibition of protein-protein interactions (PPI) has emerged from both academic and private research as a new way to modulate protein networks. Due to the implication of PPI in numerous diseases, inhibitors of these original interactions are certainly the next generation of highly innovative drugs that will reach the market. However, in silico design of such compounds still remains challenging. We have developed 2P2IDB, a hand-curated structural database dedicated to PPI with known orthosteric inhibitors. Using structural knowledge from the recent success stories our goal is to derive some common principles to help future target selection by assessing the druggability of PPI and to accelerate the process of drug discovery by improving the quality of chemical libraries dedicated to PPI. Analysis of the small molecule inhibitors present in 2P2IDB led us to propose the ‘rule-of-four’ as a guideline to characterize PPI inhibitors. Using dedicated support vector machine approaches, we have developed 2P2IHUNTER, a tool for filtering potential orthosteric PPI modulators from large collections of compounds (article under review). This innovative tool has been applied to a set of 8.3 million compounds from the “big vendors” to design several in silico PPI focused chemical libraries. Compounds corresponding to medicinally important privileged structures, identified as core structures in numerous therapeutics, were prioritized in a medicinal oriented version of the library. The library was filtered with carbon bond saturation index (Fsp3) to escape from flatland, which resulted in a structurally-diverse chemical library of 1,683 compounds. The molecules have been purchased from the providers, stored in 364-well plates and are currently tested against a standard PPI target (MDM3/P53) to evaluate their ability to enhance hit rates in general screening campaigns. The design and molecular properties of the different in silico chemical libraries and preliminary results from the experimental screening will be discussed during the presentation.

Request more information
Company product page

Scientific News
Structure of Essential Digestive Enzyme Uncovered
Using a powerful combination of techniques from biophysics to mathematics, researchers have revealed new insights into the mechanism of a liver enzyme that is critical for human health.
Getting a Better Look at How HIV Infects and Takes Over its Host Cells
A new approach, developed by a team of researchers led by The Rockefeller University and The Aaron Diamond AIDS Research Center (ADARC), offers an unprecedented view of how a virus infects and appropriates a host cell, step by step.
Untangling Disease-Related Protein Misfolding
Work advances understanding of genetic forms of thrombosis, emphysema, cirrhosis of the liver, neurodegenerative diseases and inflammation, among others.
Scientists Find Evidence That Cancer Can Arise Changes
Researchers at Rockefeller University have found a mutation that affects the proteins that package DNA without changing the DNA itself can cause a rare form of cancer.
US-India Collab Finds Molecular Signatures of Severe Malaria
Study may be a significant advancement in understanding the causes of severe malaria.
Triple-Negative Breast Cancer Target Is Found
Researchers at UC Berkeley discover a target that drives cancer metabolism in triple-negative breast cancer.
Crucial Reaction for Vision Revealed
Scientists have tracked the reaction of a protein responding to light, paving the way for a new understanding of life's essential reactions.
Cancer Can Arise from Histone Mutations
A mutation that affects the proteins that package DNA—without changing the DNA itself—can cause a rare form of cancer.
Mimicking Evolution to Create Novel Proteins
A study by researchers in the Kuhlman lab offers a new route to design the 'cellular machines' needed to understand and battle diseases.
Can Gender Play A Role In Determining Cancer Treatment Choices?
MD Anderson study reveals “sex-biased” gene signatures in review of 13 cancer types.
Scroll Up
Scroll Down
SELECTBIO

Skyscraper Banner
Go to LabTube
Go to eposters
 
Access to the latest scientific news
Exclusive articles
Upload and share your posters on ePosters
Latest presentations and webinars
View a library of 1,800+ scientific and medical posters
3,100+ scientific and medical posters
A library of 2,500+ scientific videos on LabTube
4,500+ scientific videos
Close
Premium CrownJOIN TECHNOLOGY NETWORKS PREMIUM FOR FREE!